SEQ2FUN

BioLiP

PDB CCD ID: HXZ
Number of entries in BioLiP: 1
Chemical formula: C12 H21 N2 O14 P3
InChI: InChI=1S/C12H21N2O14P3/c1-3-12(6-25-30(21,22)28-31(23,24)27-29(18,19)20)8(15)4-9(26-12)14-5-7(2)10(16)13-11(14)17/h5,8-9,15H,3-4,6H2,1-2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t8-,9+,12+/m0/s1
InChIKey: RICQFQMPHJAPNN-YGOYTEALSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC1(C(CC(O1)N2C=C(C(=O)NC2=O)C)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.370CC[C@]1(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O
OpenEye OEToolkits 1.7.0CC[C@]1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.370CC[C]1(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)CC
Name:4'-ethylthymidine 5'-(tetrahydrogen triphosphate)
ZINC: ZINC000058632591
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).